2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

C25H30N8O4S — CID 56661569

IUPAC2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
SMILESCOCCO[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
InChIInChI=1S/C25H30N8O4S/c1-16-12-22(30-29-16)27-24-19-4-3-9-33(19)31-25(28-24)38-18-7-5-17(6-8-18)26-23(35)15-32-13-20(34)21(14-32)37-11-10-36-2/h3-9,12,20-21,34H,10-11,13-15H2,1-2H3,(H,26,35)(H2,27,28,29,30,31)/t20-,21-/m0/s1
InChIKeyBFSNADDVVFYGDC-SFTDATJTSA-N
MW538.63 g/mol
LogP2.30
Rot. Bonds11

About 2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (PubChem CID 56661569) has the molecular formula C25H30N8O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
PubChem CID56661569
Molecular FormulaC25H30N8O4S
Molecular Weight538.63 g/mol
Exact Mass538.21
IUPAC Name2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
SMILESCOCCO[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
InChIInChI=1S/C25H30N8O4S/c1-16-12-22(30-29-16)27-24-19-4-3-9-33(19)31-25(28-24)38-18-7-5-17(6-8-18)26-23(35)15-32-13-20(34)21(14-32)37-11-10-36-2/h3-9,12,20-21,34H,10-11,13-15H2,1-2H3,(H,26,35)(H2,27,28,29,30,31)/t20-,21-/m0/s1
InChIKeyBFSNADDVVFYGDC-SFTDATJTSA-N
XLogP2.30
TPSA141.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of 2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (CID 56661569) is 2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide is COCCO[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O.
What is the InChIKey of 2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is BFSNADDVVFYGDC-SFTDATJTSA-N. The full InChI is InChI=1S/C25H30N8O4S/c1-16-12-22(30-29-16)27-24-19-4-3-9-33(19)31-25(28-24)38-18-7-5-17(6-8-18)26-23(35)15-32-13-20(34)21(14-32)37-11-10-36-2/h3-9,12,20-21,34H,10-11,13-15H2,1-2H3,(H,26,35)(H2,27,28,29,30,31)/t20-,21-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 538.63 g/mol, XLogP of 2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-hydroxy-4-(2-methoxyethoxy)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 56661569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).